N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine

C19H37FN2 — CID 89204378

IUPACN,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine
SMILESC=C(/C=C/F)CN(CCCC)CCCC(C)CNCCCC
InChIInChI=1S/C19H37FN2/c1-5-7-13-21-16-18(3)10-9-15-22(14-8-6-2)17-19(4)11-12-20/h11-12,18,21H,4-10,13-17H2,1-3H3/b12-11+
InChIKeyWIQUQJGOWHIVQK-VAWYXSNFSA-N
MW312.52 g/mol
LogP4.93
Rot. Bonds15

About N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine

N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine (PubChem CID 89204378) has the molecular formula C19H37FN2 and a molecular weight of 312.52 g/mol. Its IUPAC name is N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine
PubChem CID89204378
Molecular FormulaC19H37FN2
Molecular Weight312.52 g/mol
Exact Mass312.29
IUPAC NameN,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine
SMILESC=C(/C=C/F)CN(CCCC)CCCC(C)CNCCCC
InChIInChI=1S/C19H37FN2/c1-5-7-13-21-16-18(3)10-9-15-22(14-8-6-2)17-19(4)11-12-20/h11-12,18,21H,4-10,13-17H2,1-3H3/b12-11+
InChIKeyWIQUQJGOWHIVQK-VAWYXSNFSA-N
XLogP4.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine
CID 89204481
(Z)-N,N'-dibutyl-N-[(E)-4-fluoro-2-methylidenebut-3-enyl]-4-methylpent-1-ene-1,5-diamine
CID 89204482
N-(4-fluoro-2-methylidenebutyl)-2-methylpentan-1-amine
CID 167286424
N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-[(E)-2-ethenylpent-2-enyl]-2-fluoro-N',2-dimethylpentane-1,5-diamine
CID 144253718
N-butyl-2-methyl-N'-(2-methylidenebut-3-enyl)pentane-1,5-diamine
CID 89204375
N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine
CID 89204377
N,N'-dibutyl-2-methyl-N'-(2-methylidenebut-3-enyl)pentane-1,5-diamine
CID 89204480
ethane;(2E)-2-ethenyl-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]hexa-2,4-dien-1-amine
CID 142067831
(2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine
CID 142908144
ethane;N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-[(E)-2-ethenylpent-2-enyl]-2-fluoro-N',2-dimethylpentane-1,5-diamine;propane
CID 144253717

Frequently Asked Questions

What is the IUPAC name of N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine?
The IUPAC name of N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine (CID 89204378) is N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine.
What is the SMILES notation for N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine?
The canonical SMILES for N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine is C=C(/C=C/F)CN(CCCC)CCCC(C)CNCCCC.
What is the InChIKey of N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine?
The InChIKey is WIQUQJGOWHIVQK-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H37FN2/c1-5-7-13-21-16-18(3)10-9-15-22(14-8-6-2)17-19(4)11-12-20/h11-12,18,21H,4-10,13-17H2,1-3H3/b12-11+.
What are the key properties of N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine?
N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine has a molecular weight of 312.52 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine is sourced from PubChem (CID 89204378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).